CID 5364821

Crotarbital

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₃

SMILES

CCC1(C(=O)NC(=O)NC1=O)C/C=C/C

InChI

InChI=1S/C10H14N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3,5H,4,6H2,1-2H3,(H2,11,12,13,14,15)/b5-3+

InChIKey

KNMOHCLEINXVBG-HWKANZROSA-N

Compound name

5-[(E)-but-2-enyl]-5-ethyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 210
Patents: 210.10045 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	211.10773	149.1
[M+Na]+	233.08967	158.5
[M+NH4]+	228.13427	155.2
[M+K]+	249.06361	152.0
[M-H]-	209.09317	146.7
[M+Na-2H]-	231.07512	151.7
[M]+	210.09990	149.3
[M]-	210.10100	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe